USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 6 2MT H : A 6 2MT N : A 5 LEU C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 10:sc= 0.578 USER MOD Single : A 9 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.525) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.329 -7.030 -1.532 1.00 0.00 N ATOM 2 CA GLY A 1 -4.510 -5.605 -1.200 1.00 0.00 C ATOM 3 C GLY A 1 -3.280 -4.776 -1.600 1.00 0.00 C ATOM 4 O GLY A 1 -3.160 -4.366 -2.759 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.176 -7.563 -1.250 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.182 -7.132 -2.556 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.501 -7.402 -1.024 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.392 -5.220 -1.711 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.690 -5.499 -0.130 1.00 0.00 H new ATOM 9 N PHE A 2 -2.387 -4.520 -0.629 1.00 0.00 N ATOM 10 CA PHE A 2 -1.134 -3.777 -0.856 1.00 0.00 C ATOM 11 C PHE A 2 -0.183 -4.232 0.303 1.00 0.00 C ATOM 12 O PHE A 2 -0.133 -3.603 1.367 1.00 0.00 O ATOM 13 CB PHE A 2 -1.439 -2.218 -0.821 1.00 0.00 C ATOM 14 CG PHE A 2 -0.507 -1.403 -1.733 1.00 0.00 C ATOM 15 CD1 PHE A 2 0.852 -1.254 -1.429 1.00 0.00 C ATOM 16 CD2 PHE A 2 -1.016 -0.813 -2.896 1.00 0.00 C ATOM 17 CE1 PHE A 2 1.688 -0.534 -2.279 1.00 0.00 C ATOM 18 CE2 PHE A 2 -0.177 -0.092 -3.743 1.00 0.00 C ATOM 19 CZ PHE A 2 1.174 0.044 -3.436 1.00 0.00 C ATOM 0 H PHE A 2 -2.513 -4.822 0.337 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.674 -3.975 -1.824 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.473 -2.049 -1.123 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.343 -1.857 0.203 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.254 -1.700 -0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -2.063 -0.917 -3.138 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.736 -0.424 -2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -0.575 0.362 -4.639 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.824 0.599 -4.096 1.00 0.00 H new ATOM 29 N ALA A 3 0.588 -5.318 0.089 1.00 0.00 N ATOM 30 CA ALA A 3 1.789 -5.622 0.933 1.00 0.00 C ATOM 31 C ALA A 3 3.038 -5.518 0.008 1.00 0.00 C ATOM 32 O ALA A 3 3.516 -6.512 -0.550 1.00 0.00 O ATOM 33 CB ALA A 3 1.664 -7.037 1.606 1.00 0.00 C ATOM 0 H ALA A 3 0.413 -5.999 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 3 1.878 -4.911 1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.549 -7.231 2.212 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.778 -7.061 2.240 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.579 -7.801 0.833 1.00 0.00 H new ATOM 39 N SER A 4 3.562 -4.283 -0.129 1.00 0.00 N ATOM 40 CA SER A 4 4.770 -3.964 -0.933 1.00 0.00 C ATOM 41 C SER A 4 5.242 -2.578 -0.428 1.00 0.00 C ATOM 42 O SER A 4 4.508 -1.591 -0.542 1.00 0.00 O ATOM 43 CB SER A 4 4.505 -3.893 -2.458 1.00 0.00 C ATOM 44 OG SER A 4 4.183 -5.169 -2.997 1.00 0.00 O ATOM 0 H SER A 4 3.155 -3.463 0.321 1.00 0.00 H new ATOM 0 HA SER A 4 5.510 -4.754 -0.806 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.687 -3.199 -2.653 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.387 -3.497 -2.962 1.00 0.00 H new ATOM 0 HG SER A 4 4.034 -5.805 -2.266 1.00 0.00 H new ATOM 50 N LEU A 5 6.455 -2.504 0.149 1.00 0.00 N ATOM 51 CA LEU A 5 6.929 -1.301 0.883 1.00 0.00 C ATOM 52 C LEU A 5 7.538 -0.214 -0.081 1.00 0.00 C ATOM 53 O LEU A 5 8.345 -0.619 -0.926 1.00 0.00 O ATOM 54 CB LEU A 5 7.968 -1.762 1.943 1.00 0.00 C ATOM 55 CG LEU A 5 7.391 -2.363 3.259 1.00 0.00 C ATOM 56 CD1 LEU A 5 8.473 -3.148 4.026 1.00 0.00 C ATOM 57 CD2 LEU A 5 6.777 -1.288 4.182 1.00 0.00 C ATOM 0 H LEU A 5 7.134 -3.265 0.124 1.00 0.00 H new ATOM 0 HA LEU A 5 6.080 -0.822 1.371 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.618 -2.506 1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.594 -0.908 2.202 1.00 0.00 H new ATOM 0 HG LEU A 5 6.591 -3.042 2.962 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.045 -3.558 4.941 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.843 -3.962 3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.297 -2.480 4.278 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.390 -1.761 5.084 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.543 -0.561 4.453 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.965 -0.782 3.661 1.00 0.00 H new HETATM 69 N 2MT A 6 7.209 1.133 -0.021 1.00 0.00 N HETATM 70 CA 2MT A 6 6.333 1.708 1.060 1.00 0.00 C HETATM 71 C 2MT A 6 4.793 1.404 0.767 1.00 0.00 C HETATM 72 O 2MT A 6 4.477 1.192 -0.410 1.00 0.00 O HETATM 73 CB 2MT A 6 6.543 3.258 1.026 1.00 0.00 C HETATM 74 SG 2MT A 6 6.801 3.654 -0.697 1.00 0.00 S HETATM 75 CD1 2MT A 6 7.658 2.115 -1.069 1.00 0.00 C HETATM 76 CD2 2MT A 6 7.213 1.768 -2.510 1.00 0.00 C HETATM 77 CD3 2MT A 6 9.171 2.426 -1.000 1.00 0.00 C HETATM 0 HD33 2MT A 6 9.411 2.851 -0.025 1.00 0.00 H new HETATM 0 HD32 2MT A 6 9.738 1.507 -1.145 1.00 0.00 H new HETATM 0 HD31 2MT A 6 9.432 3.140 -1.781 1.00 0.00 H new HETATM 0 HD23 2MT A 6 7.620 0.797 -2.792 1.00 0.00 H new HETATM 0 HD22 2MT A 6 6.125 1.733 -2.556 1.00 0.00 H new HETATM 0 HD21 2MT A 6 7.581 2.529 -3.198 1.00 0.00 H new HETATM 0 HB3 2MT A 6 5.675 3.782 1.425 1.00 0.00 H new HETATM 0 HB2 2MT A 6 7.400 3.553 1.631 1.00 0.00 H new HETATM 0 HA 2MT A 6 6.592 1.271 2.024 1.00 0.00 H new ATOM 87 N ILE A 7 3.804 1.372 1.716 1.00 0.00 N ATOM 88 CA ILE A 7 2.445 0.832 1.439 1.00 0.00 C ATOM 89 C ILE A 7 1.461 2.029 1.312 1.00 0.00 C ATOM 90 O ILE A 7 1.161 2.727 2.287 1.00 0.00 O ATOM 91 CB ILE A 7 2.089 -0.210 2.572 1.00 0.00 C ATOM 92 CG1 ILE A 7 2.978 -1.490 2.503 1.00 0.00 C ATOM 93 CG2 ILE A 7 0.597 -0.588 2.564 1.00 0.00 C ATOM 94 CD1 ILE A 7 2.890 -2.470 3.684 1.00 0.00 C ATOM 0 H ILE A 7 3.928 1.713 2.669 1.00 0.00 H new ATOM 0 HA ILE A 7 2.382 0.289 0.496 1.00 0.00 H new ATOM 0 HB ILE A 7 2.303 0.291 3.516 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.719 -2.033 1.594 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.017 -1.175 2.402 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.399 -1.306 3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.006 0.306 2.724 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.339 -1.032 1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.557 -3.313 3.507 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.184 -1.961 4.602 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.866 -2.832 3.781 1.00 0.00 H new ATOM 106 N LEU A 8 0.905 2.170 0.096 1.00 0.00 N ATOM 107 CA LEU A 8 -0.138 3.153 -0.222 1.00 0.00 C ATOM 108 C LEU A 8 -1.552 2.540 0.027 1.00 0.00 C ATOM 109 O LEU A 8 -2.204 2.035 -0.895 1.00 0.00 O ATOM 110 CB LEU A 8 0.131 3.449 -1.721 1.00 0.00 C ATOM 111 CG LEU A 8 1.477 4.111 -2.162 1.00 0.00 C ATOM 112 CD1 LEU A 8 2.843 3.531 -1.727 1.00 0.00 C ATOM 113 CD2 LEU A 8 1.487 4.104 -3.690 1.00 0.00 C ATOM 0 H LEU A 8 1.173 1.595 -0.703 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.115 4.055 0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.044 2.504 -2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.676 4.091 -2.074 1.00 0.00 H new ATOM 0 HG LEU A 8 1.443 5.068 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.646 4.141 -2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.910 3.534 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.938 2.509 -2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.410 4.558 -4.050 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.423 3.077 -4.050 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.635 4.672 -4.062 1.00 0.00 H new ATOM 125 N LYS A 9 -1.998 2.555 1.299 1.00 0.00 N ATOM 126 CA LYS A 9 -3.270 1.900 1.723 1.00 0.00 C ATOM 127 C LYS A 9 -3.656 2.482 3.120 1.00 0.00 C ATOM 128 O LYS A 9 -2.853 2.385 4.057 1.00 0.00 O ATOM 129 CB LYS A 9 -3.106 0.351 1.784 1.00 0.00 C ATOM 130 CG LYS A 9 -4.398 -0.446 2.089 1.00 0.00 C ATOM 131 CD LYS A 9 -4.263 -1.980 1.982 1.00 0.00 C ATOM 132 CE LYS A 9 -3.309 -2.624 3.008 1.00 0.00 C ATOM 133 NZ LYS A 9 -3.296 -4.092 2.887 1.00 0.00 N ATOM 0 H LYS A 9 -1.499 3.014 2.061 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.060 2.103 1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.705 0.008 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.364 0.112 2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.731 -0.196 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.179 -0.117 1.404 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.251 -2.425 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.916 -2.230 0.979 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.301 -2.237 2.861 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.615 -2.344 4.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.183 -4.517 3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.191 -4.414 2.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.504 -4.383 2.279 1.00 0.00 H new ATOM 146 N ASN A 10 -4.887 3.024 3.292 1.00 0.00 N ATOM 147 CA ASN A 10 -5.400 3.441 4.627 1.00 0.00 C ATOM 148 C ASN A 10 -6.080 2.213 5.302 1.00 0.00 C ATOM 149 O ASN A 10 -7.185 1.815 4.918 1.00 0.00 O ATOM 150 CB ASN A 10 -6.340 4.678 4.514 1.00 0.00 C ATOM 151 CG ASN A 10 -6.603 5.395 5.855 1.00 0.00 C ATOM 152 OD1 ASN A 10 -5.760 6.137 6.357 1.00 0.00 O ATOM 153 ND2 ASN A 10 -7.766 5.193 6.458 1.00 0.00 N ATOM 0 H ASN A 10 -5.543 3.183 2.528 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.575 3.766 5.261 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.903 5.390 3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.293 4.359 4.092 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.967 5.654 7.345 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.459 4.576 6.035 1.00 0.00 H new ATOM 160 N GLY A 11 -5.383 1.611 6.283 1.00 0.00 N ATOM 161 CA GLY A 11 -5.845 0.377 6.953 1.00 0.00 C ATOM 162 C GLY A 11 -5.264 -0.871 6.281 1.00 0.00 C ATOM 163 O GLY A 11 -4.187 -1.374 6.601 1.00 0.00 O ATOM 164 OXT GLY A 11 -6.079 -1.353 5.289 1.00 0.00 O ATOM 0 H GLY A 11 -4.491 1.961 6.633 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.551 0.398 8.002 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.934 0.333 6.928 1.00 0.00 H new TER 169 GLY A 11